{"title":"氧化锌修饰的 SWCNT 作为 SF6 分解气体（SO2 和 SO2F2）检测器的 DFT 见解","authors":"Elham Gholamrezai Kohan, Hossein Mohammadi-Manesh, Forough Kalantari Fotooh","doi":"10.1007/s11051-024-06116-x","DOIUrl":null,"url":null,"abstract":"<div><p>This study employs spin-polarized density functional theory (DFT) to explore the structural and electronic properties of ZnO-decorated single-walled carbon nanotubes (ZnO-SWCNT) before and after SO<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub> adsorption. In ZnO-SWCNT, the ZnO molecule shifts to the hollow part of the CNT after relaxation, and the nanotube’s band gap is about 0.37 eV. However, SO<sub>2</sub> chemisorption could convert the electronic property to metallic. The SO<sub>2</sub> molecules adsorb to the Zn atom of the modified nanotube with a high adsorption energy of − 0.93 eV and 0.23 electron transfer from the nanotube to SO<sub>2</sub>. SO<sub>2</sub>F<sub>2</sub> adsorption energy to ZnO-SWCNT is about − 0.7 eV. This adsorption slightly increases the band gap and does not lead to a considerable charge transfer which can be interpreted as physical adsorption of SO<sub>2</sub>F<sub>2</sub> to SWCNT. These computational insights provide an accurate understanding of the structural and electronic properties of ZnO-SWCNT which can potentially guide the rational design of ZnO-SWCNT as a sensor for adsorption of SF<sub>6</sub> decomposed gases.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"26 9","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"DFT insight to ZnO modified SWCNT as SF6 decomposed gases (SO2 and SO2F2) detector\",\"authors\":\"Elham Gholamrezai Kohan, Hossein Mohammadi-Manesh, Forough Kalantari Fotooh\",\"doi\":\"10.1007/s11051-024-06116-x\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This study employs spin-polarized density functional theory (DFT) to explore the structural and electronic properties of ZnO-decorated single-walled carbon nanotubes (ZnO-SWCNT) before and after SO<sub>2</sub> and SO<sub>2</sub>F<sub>2</sub> adsorption. In ZnO-SWCNT, the ZnO molecule shifts to the hollow part of the CNT after relaxation, and the nanotube’s band gap is about 0.37 eV. However, SO<sub>2</sub> chemisorption could convert the electronic property to metallic. The SO<sub>2</sub> molecules adsorb to the Zn atom of the modified nanotube with a high adsorption energy of − 0.93 eV and 0.23 electron transfer from the nanotube to SO<sub>2</sub>. SO<sub>2</sub>F<sub>2</sub> adsorption energy to ZnO-SWCNT is about − 0.7 eV. This adsorption slightly increases the band gap and does not lead to a considerable charge transfer which can be interpreted as physical adsorption of SO<sub>2</sub>F<sub>2</sub> to SWCNT. These computational insights provide an accurate understanding of the structural and electronic properties of ZnO-SWCNT which can potentially guide the rational design of ZnO-SWCNT as a sensor for adsorption of SF<sub>6</sub> decomposed gases.</p></div>\",\"PeriodicalId\":653,\"journal\":{\"name\":\"Journal of Nanoparticle Research\",\"volume\":\"26 9\",\"pages\":\"\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-09-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Nanoparticle Research\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11051-024-06116-x\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Nanoparticle Research","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s11051-024-06116-x","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
DFT insight to ZnO modified SWCNT as SF6 decomposed gases (SO2 and SO2F2) detector
This study employs spin-polarized density functional theory (DFT) to explore the structural and electronic properties of ZnO-decorated single-walled carbon nanotubes (ZnO-SWCNT) before and after SO2 and SO2F2 adsorption. In ZnO-SWCNT, the ZnO molecule shifts to the hollow part of the CNT after relaxation, and the nanotube’s band gap is about 0.37 eV. However, SO2 chemisorption could convert the electronic property to metallic. The SO2 molecules adsorb to the Zn atom of the modified nanotube with a high adsorption energy of − 0.93 eV and 0.23 electron transfer from the nanotube to SO2. SO2F2 adsorption energy to ZnO-SWCNT is about − 0.7 eV. This adsorption slightly increases the band gap and does not lead to a considerable charge transfer which can be interpreted as physical adsorption of SO2F2 to SWCNT. These computational insights provide an accurate understanding of the structural and electronic properties of ZnO-SWCNT which can potentially guide the rational design of ZnO-SWCNT as a sensor for adsorption of SF6 decomposed gases.
期刊介绍：
The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size.
Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology.
The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.
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